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Showing NP-Card for Butyl oleate sulfate (NP0338425)

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Record Information
Version2.0
Created at2024-09-11 15:24:30 UTC
Updated at2024-09-11 15:24:31 UTC
NP-MRD IDNP0338425
Secondary Accession NumbersNone
Natural Product Identification
Common NameButyl oleate sulfate
DescriptionButyl oleate sulfate, also known as sulfated butyl oleate, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Butyl oleate sulfate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338425 (Butyl oleate sulfate)


  Mrv0541 02241220562D          

 29 28  0  0  0  0            999 V2000
   -3.5131   -3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1006   -3.9849    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8151   -4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6881   -4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3862   -3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6717   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1862   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743   -2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888   -3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
Download

3D MOL for NP0338425 (Butyl oleate sulfate)

Download
3D SDF for NP0338425 (Butyl oleate sulfate)

  Mrv0541 02241220562D          

 29 28  0  0  0  0            999 V2000
   -3.5131   -3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1006   -3.9849    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8151   -4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6881   -4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3862   -3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6717   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1862   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743   -2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888   -3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338425

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCOC(=O)CCCCCCC\C=C\CCCCCCCCOS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H42O6S/c1-2-3-20-27-22(23)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-21-28-29(24,25)26/h4-5H,2-3,6-21H2,1H3,(H,24,25,26)/b5-4+

> <INCHI_KEY>
DCFGGGCMICWSJX-SNAWJCMRSA-N

> <FORMULA>
C22H42O6S

> <MOLECULAR_WEIGHT>
434.63

> <EXACT_MASS>
434.270209766

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
52.87610879860578

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(9E)-18-butoxy-18-oxooctadec-9-en-1-yl]oxy}sulfonic acid

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
6.8718986730000005

> <ALOGPS_LOGS>
-6.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.450853998543658

> <JCHEM_PKA_STRONGEST_BASIC>
-7.032728693786881

> <JCHEM_POLAR_SURFACE_AREA>
89.90000000000002

> <JCHEM_REFRACTIVITY>
117.96539999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.04e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(9E)-18-butoxy-18-oxooctadec-9-en-1-yl]oxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0338425 (Butyl oleate sulfate)
Download
PDB for NP0338425 (Butyl oleate sulfate)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -6.558  -6.105   0.000  0.00  0.00           O+0
HETATM    2  S   UNK     0      -5.788  -7.438   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0      -7.122  -8.208   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -5.018  -8.772   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -4.454  -6.668   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.121  -7.438   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.787  -6.668   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.453  -7.438   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.881  -6.668   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.214  -7.438   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.548  -6.668   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.882  -7.438   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.215  -6.668   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.549  -7.438   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.883  -6.668   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.216  -7.438   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.550  -6.668   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.884  -7.438   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.217  -6.668   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.551  -7.438   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.885  -6.668   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.218  -7.438   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      19.552  -6.668   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      19.552  -5.128   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      20.886  -7.438   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      22.219  -6.668   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      23.553  -7.438   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      24.887  -6.668   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      26.221  -7.438   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   56    0
END

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3D PDB for NP0338425 (Butyl oleate sulfate)
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SMILES for NP0338425 (Butyl oleate sulfate)
CCCCOC(=O)CCCCCCC\C=C\CCCCCCCCOS(O)(=O)=O
Download
INCHI for NP0338425 (Butyl oleate sulfate)
InChI=1S/C22H42O6S/c1-2-3-20-27-22(23)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-21-28-29(24,25)26/h4-5H,2-3,6-21H2,1H3,(H,24,25,26)/b5-4+
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View in JSmol
Synonyms
ValueSource
Butyl oleate sulphateGenerator
Butyl oleic acid sulfuric acidGenerator
Butyl oleic acid sulphuric acidGenerator
(Sulfooxy)-9-octadecenoic acid, 1-butyl esterHMDB
1-Butyl (sulfooxy)-9-octadecenoateHMDB
1-Butyl (sulfooxy)oleateHMDB
1-Butyl (sulphooxy)-9-octadecenoateHMDB
9-Octadecenoic acid, (sulfooxy)-, 1-butyl esterHMDB
Butyl (sulfooxy)-9-octadecenoate, 9ciHMDB
Butyl oleate, sulfatedHMDB
Butyl oleate, sulphatedHMDB
Sulfated butyl oleateHMDB
{[(9E)-18-butoxy-18-oxooctadec-9-en-1-yl]oxy}sulfonateGenerator
{[(9E)-18-butoxy-18-oxooctadec-9-en-1-yl]oxy}sulphonateGenerator
{[(9E)-18-butoxy-18-oxooctadec-9-en-1-yl]oxy}sulphonic acidGenerator
Chemical FormulaC22H42O6S
Average Mass434.6300 Da
Monoisotopic Mass434.27021 Da
IUPAC Name{[(9E)-18-butoxy-18-oxooctadec-9-en-1-yl]oxy}sulfonic acid
Traditional Name[(9E)-18-butoxy-18-oxooctadec-9-en-1-yl]oxysulfonic acid
CAS Registry NumberNot Available
SMILES
CCCCOC(=O)CCCCCCC\C=C\CCCCCCCCOS(O)(=O)=O
InChI Identifier
InChI=1S/C22H42O6S/c1-2-3-20-27-22(23)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-21-28-29(24,25)26/h4-5H,2-3,6-21H2,1H3,(H,24,25,26)/b5-4+
InChI KeyDCFGGGCMICWSJX-SNAWJCMRSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acid esters  
Direct ParentFatty acid esters  
Alternative Parents
Substituents
  • Fatty acid ester
    • 

  • Sulfuric acid ester
    • 

  • Alkyl sulfate
    • 

  • Sulfate-ester
    • 

  • Sulfuric acid monoester
    • 

  • Organic sulfuric acid or derivatives
    • 

  • Carboxylic acid ester
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.81ALOGPS
logP6.87ChemAxon
logS-6.7ALOGPS
pKa (Strongest Acidic)-1.5ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area89.9 ŲChemAxon
Rotatable Bond Count22ChemAxon
Refractivity117.97 m³·mol⁻¹ChemAxon
Polarizability52.88 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0037511  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB016589  
KNApSAcK IDNot Available
Chemspider ID4940556  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6435867  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available